N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine

C17H25NO2 — CID 115723643

IUPACN-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NC(C)c1ccc(OC)c(COC)c1
InChIInChI=1S/C17H25NO2/c1-6-8-16(7-2)18-13(3)14-9-10-17(20-5)15(11-14)12-19-4/h1,9-11,13,16,18H,7-8,12H2,2-5H3
InChIKeyCNEJOBNVHMBZII-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.29
Rot. Bonds8

About N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine

N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine (PubChem CID 115723643) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine
PubChem CID115723643
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC NameN-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NC(C)c1ccc(OC)c(COC)c1
InChIInChI=1S/C17H25NO2/c1-6-8-16(7-2)18-13(3)14-9-10-17(20-5)15(11-14)12-19-4/h1,9-11,13,16,18H,7-8,12H2,2-5H3
InChIKeyCNEJOBNVHMBZII-UHFFFAOYSA-N
XLogP3.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylbut-3-yn-2-amine
CID 63998709
1-cyclopropyl-N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]propan-2-amine
CID 63989729
N-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine
CID 115723530
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine
CID 115725240
N-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine
CID 115725202
N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine
CID 113262094
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine
CID 115723594
2-[1-(3,4-dimethoxyphenyl)ethylamino]butan-1-ol
CID 43207184
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]aniline
CID 43514886
2-ethoxy-N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]propan-1-amine
CID 115724331
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]pyrrol-1-amine
CID 79091158
3-[[1-[4-methoxy-3-(methoxymethyl)phenyl]ethylamino]methyl]pentan-3-ol
CID 65107832

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine?
The IUPAC name of N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine (CID 115723643) is N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine?
The canonical SMILES for N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine is C#CCC(CC)NC(C)c1ccc(OC)c(COC)c1.
What is the InChIKey of N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine?
The InChIKey is CNEJOBNVHMBZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-6-8-16(7-2)18-13(3)14-9-10-17(20-5)15(11-14)12-19-4/h1,9-11,13,16,18H,7-8,12H2,2-5H3.
What are the key properties of N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine?
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine has a molecular weight of 275.39 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine is sourced from PubChem (CID 115723643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).